CID 39596

Brn 5326844

Structural Information

Molecular Formula
C19H25N3O
SMILES
CC1C2=C(CC3N1CCN(C3)CCC(=O)C)C4=CC=CC=C4N2
InChI
InChI=1S/C19H25N3O/c1-13(23)7-8-21-9-10-22-14(2)19-17(11-15(22)12-21)16-5-3-4-6-18(16)20-19/h3-6,14-15,20H,7-12H2,1-2H3
InChIKey
WCLVVICBMDOVEM-UHFFFAOYSA-N
Compound name
4-(2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.19977 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.20705 177.3
[M+Na]+ 334.18899 189.8
[M+NH4]+ 329.23359 185.5
[M+K]+ 350.16293 183.8
[M-H]- 310.19249 178.7
[M+Na-2H]- 332.17444 179.2
[M]+ 311.19922 179.3
[M]- 311.20032 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.